1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol

C9H15F3N4O — CID 66193760

IUPAC1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol
SMILESCC(C)NCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-6(2)13-3-7-4-16(15-14-7)5-8(17)9(10,11)12/h4,6,8,13,17H,3,5H2,1-2H3
InChIKeyAIMKUOVDHZVQQO-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.70
Rot. Bonds5

About 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol (PubChem CID 66193760) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol
PubChem CID66193760
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol
SMILESCC(C)NCc1cn(CC(O)C(F)(F)F)nn1
InChIInChI=1S/C9H15F3N4O/c1-6(2)13-3-7-4-16(15-14-7)5-8(17)9(10,11)12/h4,6,8,13,17H,3,5H2,1-2H3
InChIKeyAIMKUOVDHZVQQO-UHFFFAOYSA-N
XLogP0.70
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol (CID 66193760) is 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol is CC(C)NCc1cn(CC(O)C(F)(F)F)nn1.
What is the InChIKey of 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol?
The InChIKey is AIMKUOVDHZVQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-6(2)13-3-7-4-16(15-14-7)5-8(17)9(10,11)12/h4,6,8,13,17H,3,5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol has a molecular weight of 252.24 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propan-2-ol is sourced from PubChem (CID 66193760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).